************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:12:23 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.40000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.371340 0.000000 1.000000 0.000000 IC 15.371340 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32878.01 MHz ( 1.096692 cm-1) @ Nuclear repulsion energy : 17.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.672362 -1.218616 -0.531942 Huckel EHT eigenvalues for symmetry : 2 -0.590755 Huckel EHT eigenvalues for symmetry : 3 -0.590755 Huckel EHT eigenvalues for symmetry : 5 -15.673619 -0.856611 -0.324449 Huckel EHT eigenvalues for symmetry : 6 -0.426645 Huckel EHT eigenvalues for symmetry : 7 -0.426645 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:12:23 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.565771697 1.64D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.014841 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.690004579 2.08D-01 -1.24D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011400 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.693506191 5.80D-02 -3.50D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012825 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.693830186 1.18D-02 -3.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012286 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.693844259 1.93D-03 -1.41D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012356 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.693844676 2.34D-04 -4.17D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012338 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.693844682 2.92D-05 -6.07D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012339 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.693844682 1.85D-06 -9.28D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012339 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.693844682 1.85D-07 -2.98D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.693844682311 1.85D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.78182761 -1.23996654 -0.57504965 0.84552691 0.96660857 1.88642557 2.20557141 3.70435794 2 B3u -0.48701254 0.91876819 1.70258297 3 B2u -0.48701254 0.91876819 1.70258297 4 B1g 1.88642557 5 B1u -15.78102685 -0.88177233 0.31792459 0.85671613 1.32216379 2.10315375 3.04408399 4.06454037 6 B2g 0.01888838 1.00242884 2.56133655 7 B3g 0.01888838 1.00242884 2.56133655 8 Au 2.10315375 E(LUMO) : 0.01888838 au (symmetry 6) - E(HOMO) : -0.48701254 au (symmetry 3) ------------------------------------------ gap : 0.50590092 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.693844682311 @ Nuclear repulsion: 17.500000000000 @ Electronic energy: -126.193844682311 @ Final gradient norm: 0.000000185101 Date and time (Linux) : Wed Oct 9 09:12:23 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7070 0.0026 -0.0022 -0.4048 0.1057 0.0000 0.1532 2 N :s 0.0005 0.6708 0.2060 -1.7292 0.3603 0.0000 0.7005 3 N :s 0.0013 -0.1030 0.1218 2.2180 -0.2841 -0.0000 -0.6260 4 N :pz -0.0015 -0.1792 0.6686 -0.2368 -0.9005 0.0000 -0.5585 5 N :pz 0.0011 0.0406 -0.0494 0.2756 1.1802 -0.0000 0.5573 6 N :dxx -0.0005 -0.0039 0.0025 -0.1015 -0.0141 -0.3466 0.2071 7 N :dyy -0.0005 -0.0039 0.0025 -0.1015 -0.0141 0.3466 0.2071 8 N :dzz -0.0005 0.0153 -0.0220 -0.1506 0.1294 -0.0000 -0.3406 Orbital 8 1 N :s 0.1917 2 N :s 2.1039 3 N :s -0.2568 5 N :pz -0.0504 6 N :dxx -0.5679 7 N :dyy -0.5679 8 N :dzz -0.4615 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6050 -1.0589 0.1097 2 N :px 0.0419 1.1185 -0.0014 3 N :dxz -0.0337 0.0405 0.6433 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6050 -1.0589 0.1097 2 N :py 0.0419 1.1185 -0.0014 3 N :dyz -0.0337 0.0405 0.6433 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6932 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0103 0.0040 -0.0892 0.6053 -0.0000 -0.2762 2 N :s 0.0001 0.7417 -0.3812 -0.4178 2.3507 -0.0000 -0.7745 3 N :s -0.0002 0.0022 -0.6753 -0.0580 -4.8000 0.0000 2.7316 4 N :pz -0.0013 0.2040 0.6373 -0.9730 -0.3134 0.0000 -0.3230 5 N :pz 0.0016 -0.0318 0.6964 1.6019 1.8666 -0.0000 -1.2671 6 N :dxx -0.0004 0.0001 -0.0046 -0.0190 0.1165 -0.3610 -0.3549 7 N :dyy -0.0004 0.0001 -0.0046 -0.0190 0.1165 0.3610 -0.3549 8 N :dzz -0.0001 -0.0065 0.0108 -0.1008 0.1206 -0.0000 0.5626 Orbital 8 1 N :s 0.1091 2 N :s 1.8401 3 N :s 0.9237 4 N :pz 0.2211 5 N :pz -0.5633 6 N :dxx -0.5804 7 N :dyy -0.5804 8 N :dzz -0.6805 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6627 -1.0464 0.0602 2 N :px 0.1745 1.4568 -0.3145 3 N :dxz 0.0106 0.0166 0.8267 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6627 -1.0464 0.0602 2 N :py 0.1745 1.4568 -0.3145 3 N :dyz 0.0106 0.0166 0.8267 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7219 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:12:23 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7818 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7810 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.1638291344927296 Iter. 1: Coupled cluster CC2 energy : -109.1623457002432076 Iter. 2: Coupled cluster CC2 energy : -109.1847008800863250 Iter. 3: Coupled cluster CC2 energy : -109.1902353263318730 Iter. 4: Coupled cluster CC2 energy : -109.1903759173013952 Iter. 5: Coupled cluster CC2 energy : -109.1904227390518685 Iter. 6: Coupled cluster CC2 energy : -109.1904215732984511 Iter. 7: Coupled cluster CC2 energy : -109.1904220581985498 Iter. 8: Coupled cluster CC2 energy : -109.1904223791698882 Iter. 9: Coupled cluster CC2 energy : -109.1904222956177932 Iter. 10: Coupled cluster CC2 energy : -109.1904223080945542 Iter. 11: Coupled cluster CC2 energy : -109.1904222972280962 Iter. 12: Coupled cluster CC2 energy : -109.1904222961038187 CC2 energy converged to within 0.10D-07 is -109.190422296104 Final 2-norm of the CC vector function: 1.46192273D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6938446823 Total MP2 energy: -109.1638291345 Total CC2 energy: -109.1904222961 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.977 Start vector guessed from diagonal ... selected element no.576 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7040334445 19.1577245548 2 0.8775015379 23.8780314922 3 0.9096351176 24.7524306751 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.486388851609604 @@ 1 2 -108.312920758220841 @@ 1 3 -108.280787178531682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5759 % Double Excitation Contribution : 12.4241 % ||T1||/||T2|| : 2.6550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.927345 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.098742 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.096777 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.174810 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.096776 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.174804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.187164 Printed all double excitations greater than 0.070496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5545 % Double Excitation Contribution : 54.4455 % ||T1||/||T2|| : 0.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.188335 | | 2 2 | 1 1 | 11 | | 0.438009 | | 3 3 | 1 1 | 13 | | 0.438022 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.317198 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.545716 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.317208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.134988 Printed all double excitations greater than 0.147574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6901 % Double Excitation Contribution : 47.3099 % ||T1||/||T2|| : 1.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.509235 | | 3 3 | 1 1 | 13 | | -0.509224 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.461534 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.461524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.145176 Printed all double excitations greater than 0.137564 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.573 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6463330497 17.5876169441 2 0.8996222175 24.4799658030 3 0.9153554930 24.9080900096 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.544089246363598 @@ 1 2 -108.290800078649781 @@ 1 3 -108.275066803071283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3158 % Double Excitation Contribution (+/-): 1.2081 % / 2.4762 % ||T1||/||T2|| : 5.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.969049 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.048436 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.062589 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.079897 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.048436 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.062589 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.079897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2535 % Double Excitation Contribution (+/-): 14.7880 % / 0.9584 % ||T1||/||T2|| : 2.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.356993 | | 2 2 | 1 1 | 11 | | -0.580280 | | 3 3 | 1 1 | 13 | | -0.580280 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.371820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.183579 Printed all double excitations greater than 0.079364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6010 % Double Excitation Contribution (+/-): 0.5624 % / 25.8366 % ||T1||/||T2|| : 1.6697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.602710 | | 3 3 | 1 1 | 13 | | 0.602710 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.492982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.171582 Printed all double excitations greater than 0.102760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.788 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4755394229 12.9400859443 2 0.9614826527 26.1632738743 3 1.0298963537 28.0249053782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.714882873174858 @@ 2 2 -108.228939643387378 @@ 2 3 -108.160525942357552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3353 % Double Excitation Contribution : 16.6647 % ||T1||/||T2|| : 2.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.903640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.101194 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.106695 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.237166 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194080 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.136680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182576 Printed all double excitations greater than 0.081645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3664 % Double Excitation Contribution : 20.6336 % ||T1||/||T2|| : 1.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.854105 | | 6 5 | 1 1 | 11 | | -0.239703 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.101977 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.272133 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.246504 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.118825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.178176 Printed all double excitations greater than 0.090848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4194 % Double Excitation Contribution : 7.5806 % ||T1||/||T2|| : 3.4917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.952555 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.066230 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.077911 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.128715 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.120141 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.057750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947649058 10.7420995237 2 0.9339973122 25.4153597144 3 1.0021793646 27.2706877379 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.795657390326781 @@ 2 2 -108.256424983865514 @@ 2 3 -108.188242931485661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5244 % Double Excitation Contribution (+/-): 0.8805 % / 2.5951 % ||T1||/||T2|| : 5.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975926 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.050282 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.050022 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.067621 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.066902 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.086708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4126 % Double Excitation Contribution (+/-): 2.8192 % / 7.7682 % ||T1||/||T2|| : 2.9061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.200506 | | 2 1 | 1 2 | 3 | | -0.899692 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.195473 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.146188 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.148984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.189117 Printed all double excitations greater than 0.065076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5500 % Double Excitation Contribution (+/-): 0.6663 % / 1.7838 % ||T1||/||T2|| : 6.3100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.969246 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | 0.032510 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.056405 | | 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.045701 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.045819 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.049599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031305 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.788 Start vector guessed from diagonal ... selected element no.449 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4755394106 12.9400856083 2 0.9614837165 26.1633028204 3 1.0298956056 28.0248850197 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.714882885524531 @@ 3 2 -108.228938579635241 @@ 3 3 -108.160526690521252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3351 % Double Excitation Contribution : 16.6649 % ||T1||/||T2|| : 2.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.903639 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.136680 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.106696 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194079 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.101204 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.237166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.182576 Printed all double excitations greater than 0.081645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3662 % Double Excitation Contribution : 20.6338 % ||T1||/||T2|| : 1.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.854103 | | 7 5 | 1 1 | 11 | | 0.239701 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.118823 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.246501 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.272137 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.101975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.178175 Printed all double excitations greater than 0.090849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4196 % Double Excitation Contribution : 7.5804 % ||T1||/||T2|| : 3.4917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.952556 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.066206 | | 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.120145 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.128720 | | 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | -0.077906 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.057751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055065 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947642857 10.7420826504 2 0.9339963409 25.4153332839 3 1.0021804642 27.2707176601 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.795658010410889 @@ 3 2 -108.256425955167742 @@ 3 3 -108.188241831866804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5244 % Double Excitation Contribution (+/-): 0.8805 % / 2.5951 % ||T1||/||T2|| : 5.2699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975927 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.050022 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.086708 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.050284 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.067621 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.066900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4124 % Double Excitation Contribution (+/-): 2.8196 % / 7.7680 % ||T1||/||T2|| : 2.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.200516 | | 3 1 | 1 2 | 3 | | 0.899687 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.148983 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.195470 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.146201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.189116 Printed all double excitations greater than 0.065077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5500 % Double Excitation Contribution (+/-): 0.6658 % / 1.7842 % ||T1||/||T2|| : 6.3100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.969246 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.056405 | | 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.049610 | | 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.045711 | | 5 6 3 2 | 4 1 1 1 | 11 13 | (-) 542 | 0.032509 | | 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.045830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031305 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.672 Start vector guessed from diagonal ... selected element no.669 Start vector guessed from diagonal ... selected element no.603 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9096348052 24.7524221752 2 0.9177164501 24.9723349196 3 1.0118017557 27.5325263175 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.280787490899854 @@ 4 2 -108.272705845998928 @@ 4 3 -108.178620540445834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8733 % Double Excitation Contribution : 63.1267 % ||T1||/||T2|| : 0.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.425999 | | 3 2 | 1 1 | 3 | | 0.425991 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.358989 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.413184 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.413192 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.358997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.121447 Printed all double excitations greater than 0.158905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6800 % Double Excitation Contribution : 63.3200 % ||T1||/||T2|| : 0.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.424972 | | 3 2 | 1 1 | 3 | | 0.424988 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.388408 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.388409 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.388391 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.388392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.121128 Printed all double excitations greater than 0.159148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.683244 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.729454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9153553269 24.9080854885 2 0.9166118030 24.9422759441 3 1.0118010756 27.5325078123 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.275066969220717 @@ 4 2 -108.273810493056729 @@ 4 3 -108.178621220499124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6012 % Double Excitation Contribution (+/-): 0.5624 % / 25.8364 % ||T1||/||T2|| : 1.6697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.602799 | | 3 2 | 1 1 | 3 | | 0.602622 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.226315 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.266587 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.266678 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.226382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.171582 Printed all double excitations greater than 0.102760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4771 % Double Excitation Contribution (+/-): 0.5484 % / 29.9745 % ||T1||/||T2|| : 1.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.584766 | | 3 2 | 1 1 | 3 | | -0.585064 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.224301 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.304068 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.303934 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.224188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.166706 Printed all double excitations greater than 0.110495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0003 % Double Excitation Contribution (+/-): 0.0000 % / 99.9997 % ||T1||/||T2|| : 0.0016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.000659 | | 2 3 | 2 1 | 6 | | 0.000907 | | 3 2 | 1 1 | 3 | | -0.000658 | | 3 2 | 2 1 | 4 | | -0.000907 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.563858 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.424977 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.426323 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.565425 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000317 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782594891 7.5718258685 2 0.3938674285 10.7176779250 3 0.6151703631 16.7396371057 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.912162806983062 @@ 5 2 -108.796554867594196 @@ 5 3 -108.575251932972463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5664 % Double Excitation Contribution : 2.4336 % ||T1||/||T2|| : 6.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695836 | | 7 3 | 1 1 | 16 | | -0.695836 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036827 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040376 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040376 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036827 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043971 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7946 % Double Excitation Contribution : 3.2054 % ||T1||/||T2|| : 5.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.593882 | | 6 2 | 1 1 | 13 | | -0.545728 | | 7 3 | 1 1 | 16 | | -0.545728 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.051482 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.059979 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.059979 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.037269 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8170 % Double Excitation Contribution : 6.1830 % ||T1||/||T2|| : 3.8953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.208774 | | 5 1 | 1 2 | 7 | | 0.820205 | | 6 2 | 1 1 | 13 | | 0.310371 | | 7 3 | 1 1 | 16 | | 0.310371 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.054053 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.099353 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.109731 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.109731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193718 Printed all double excitations greater than 0.049731 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564921101 4.2583669349 2 0.2053360965 5.5874794133 3 0.4349625674 11.8359335380 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.033930185961367 @@ 5 2 -108.985086199629620 @@ 5 3 -108.755459728722641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4717 % Double Excitation Contribution (+/-): 0.1872 % / 0.3411 % ||T1||/||T2|| : 13.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697971 | | 7 3 | 1 1 | 16 | | 0.697971 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.015879 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.015144 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015879 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.015144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4436 % Double Excitation Contribution (+/-): 0.1401 % / 0.4164 % ||T1||/||T2|| : 13.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700766 | | 7 3 | 1 1 | 16 | | 0.700766 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.016238 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016943 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.016943 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.016238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6396 % Double Excitation Contribution (+/-): 0.4537 % / 0.9067 % ||T1||/||T2|| : 8.5151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.979145 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045854 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045854 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037432 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023327 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431562256 6.6166174770 2 0.5190794428 14.1248701523 3 0.7715354688 20.9945480736 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.947266070536131 @@ 6 2 -108.671342853347198 @@ 6 3 -108.418886827284837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4155 % Double Excitation Contribution : 5.5845 % ||T1||/||T2|| : 4.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.965870 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.084928 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.128572 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194335 Printed all double excitations greater than 0.047263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7270 % Double Excitation Contribution : 2.2730 % ||T1||/||T2|| : 6.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.976492 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.033805 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.040229 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040206 | | 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.034178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1209 % Double Excitation Contribution : 16.8791 % ||T1||/||T2|| : 2.2191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.884379 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082378 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.286241 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.192657 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182341 Printed all double excitations greater than 0.082168 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2038419533 5.5468217083 2 0.4668940888 12.7048344353 3 0.7466257693 20.3167206706 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.986580342841222 @@ 6 2 -108.723528207320072 @@ 6 3 -108.443796526763634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.4776 % / 1.0263 % ||T1||/||T2|| : 8.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.984772 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.031045 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.027443 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040952 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026167 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052382 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3836 % Double Excitation Contribution (+/-): 0.1383 % / 0.4780 % ||T1||/||T2|| : 12.6980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.977401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017882 | | 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.016870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1258 % Double Excitation Contribution (+/-): 0.4686 % / 2.4055 % ||T1||/||T2|| : 5.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.959223 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.045206 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.044382 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.096005 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.044886 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.033907 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431562256 6.6166174770 2 0.5190794428 14.1248701523 3 0.7715354688 20.9945480736 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.947266070536131 @@ 7 2 -108.671342853347198 @@ 7 3 -108.418886827284837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4155 % Double Excitation Contribution : 5.5845 % ||T1||/||T2|| : 4.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.965870 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.084928 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106708 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.128572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194335 Printed all double excitations greater than 0.047263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7270 % Double Excitation Contribution : 2.2730 % ||T1||/||T2|| : 6.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.976492 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.033805 | | 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.034178 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.040229 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1209 % Double Excitation Contribution : 16.8791 % ||T1||/||T2|| : 2.2191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.884379 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082378 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.192657 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.286241 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182341 Printed all double excitations greater than 0.082168 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2038419533 5.5468217083 2 0.4668940888 12.7048344353 3 0.7466257693 20.3167206706 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.986580342841222 @@ 7 2 -108.723528207320058 @@ 7 3 -108.443796526763634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.4776 % / 1.0263 % ||T1||/||T2|| : 8.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.984772 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.031045 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.027443 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041004 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052382 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026167 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3836 % Double Excitation Contribution (+/-): 0.1383 % / 0.4780 % ||T1||/||T2|| : 12.6980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.977401 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.016870 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1258 % Double Excitation Contribution (+/-): 0.4686 % / 2.4055 % ||T1||/||T2|| : 5.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.959223 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.045206 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.044886 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.096005 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.044382 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.033907 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495468438 6.7905150440 2 0.2782592124 7.5718183382 3 1.1303861818 30.7593726996 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.940875452343093 @@ 8 2 -108.912163083716663 @@ 8 3 -108.060036114268513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0984 % Double Excitation Contribution : 1.9016 % ||T1||/||T2|| : 7.1825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.697164 | | 7 2 | 1 1 | 3 | | 0.697165 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034886 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.033546 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.033539 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.034892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5664 % Double Excitation Contribution : 2.4336 % ||T1||/||T2|| : 6.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695816 | | 7 2 | 1 1 | 3 | | 0.695856 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.032386 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.037486 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.037479 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.032396 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043971 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0484 % Double Excitation Contribution : 9.9516 % ||T1||/||T2|| : 3.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.667755 | | 7 2 | 2 1 | 4 | | 0.667907 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.107373 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.125454 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.125480 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.107347 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.068978 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.068973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.189788 Printed all double excitations greater than 0.063092 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2053291117 5.5872893471 2 0.2443940007 6.6502990512 3 1.1230342595 30.5593167160 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.985093184436522 @@ 8 2 -108.946028295419836 @@ 8 3 -108.067388036609799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4433 % Double Excitation Contribution (+/-): 0.1401 % / 0.4166 % ||T1||/||T2|| : 13.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700763 | | 7 2 | 1 1 | 3 | | 0.700766 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.015332 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017863 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017862 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.015332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2475 % Double Excitation Contribution (+/-): 0.1683 % / 0.5842 % ||T1||/||T2|| : 11.4842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701156 | | 7 2 | 1 1 | 3 | | 0.701162 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.020087 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020085 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.021769 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.021769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4285 % Double Excitation Contribution (+/-): 0.4825 % / 2.0891 % ||T1||/||T2|| : 6.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.693383 | | 7 2 | 2 1 | 4 | | 0.693458 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.048165 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.057406 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.057403 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.048168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032072 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.1904222961038187 Iter. 1: Coupled cluster CCSD energy : -109.0300738608591189 Iter. 2: Coupled cluster CCSD energy : -109.0872529411768710 Iter. 3: Coupled cluster CCSD energy : -109.0934504150162070 Iter. 4: Coupled cluster CCSD energy : -109.1000990286487280 Iter. 5: Coupled cluster CCSD energy : -109.1015564896616610 Iter. 6: Coupled cluster CCSD energy : -109.1018883729686166 Iter. 7: Coupled cluster CCSD energy : -109.1019972958842317 Iter. 8: Coupled cluster CCSD energy : -109.1020102975665083 Iter. 9: Coupled cluster CCSD energy : -109.1020056022592684 Iter. 10: Coupled cluster CCSD energy : -109.1020071029217462 Iter. 11: Coupled cluster CCSD energy : -109.1020050553642875 Iter. 12: Coupled cluster CCSD energy : -109.1020054303788100 Iter. 13: Coupled cluster CCSD energy : -109.1020052585103315 Iter. 14: Coupled cluster CCSD energy : -109.1020052192108096 Iter. 15: Coupled cluster CCSD energy : -109.1020051858010618 Iter. 16: Coupled cluster CCSD energy : -109.1020051732179184 Iter. 17: Coupled cluster CCSD energy : -109.1020051710783605 CCSD energy converged to within 0.10D-07 is -109.102005171078 Final 2-norm of the CC vector function: 9.52227329D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1904222961 Total CCSD energy: -109.1020051711 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3310939705 9.0095252401 2 0.3977262376 10.8226814626 3 0.4749148261 12.9230897990 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.770911200606875 @@ 1 2 -108.704278933444257 @@ 1 3 -108.627090345015617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5446 % Double Excitation Contribution : 99.4554 % ||T1||/||T2|| : 0.0740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.045654 | | 3 3 | 1 1 | 13 | | -0.045655 | | 5 5 | 1 1 | 15 | | 0.028659 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394194 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394196 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.770391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.014759 Printed all double excitations greater than 0.199455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285077 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570153 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285068 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285075 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570153 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0897 % Double Excitation Contribution : 99.9103 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020256 | | 3 3 | 1 1 | 13 | | 0.020256 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.694043 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.694044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.005991 Printed all double excitations greater than 0.199910 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3298022958 8.9743769834 2 0.5229441592 14.2300344374 3 0.5291915431 14.4000343990 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.772202875311578 @@ 1 2 -108.579061011839258 @@ 1 3 -108.572813628014814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1014 % Double Excitation Contribution (+/-): 0.0454 % / 99.8532 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.022015 | | 3 3 | 1 1 | 13 | | 0.022015 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.985287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.006370 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2024 % Double Excitation Contribution (+/-): 10.2050 % / 85.5926 % ||T1||/||T2|| : 0.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.139860 | | 3 3 | 1 1 | 13 | | -0.139860 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.205284 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.205284 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.880642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.040999 Printed all double excitations greater than 0.195753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3483 % Double Excitation Contribution (+/-): 79.4349 % / 15.2167 % ||T1||/||T2|| : 0.2377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.100451 | | 3 3 | 1 1 | 13 | | 0.100451 | | 5 5 | 1 1 | 15 | | 0.175353 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.211774 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.257424 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.211774 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.257424 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.046253 Printed all double excitations greater than 0.194578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3995112438 10.8712539515 2 0.5152736750 14.0213099446 3 0.5436763849 14.7941869955 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.702493927269202 @@ 2 2 -108.586731496044294 @@ 2 3 -108.558328786174783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4223 % Double Excitation Contribution : 64.5777 % ||T1||/||T2|| : 0.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.587677 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.609618 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.188371 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.442842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.119033 Printed all double excitations greater than 0.160720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3804 % Double Excitation Contribution : 68.6196 % ||T1||/||T2|| : 0.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.556206 | +-----------------------------------------------------------------------------+ | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.610351 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.482302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.112036 Printed all double excitations greater than 0.165674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4417 % Double Excitation Contribution : 64.5583 % ||T1||/||T2|| : 0.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.590369 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.456001 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.182595 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.532827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.119066 Printed all double excitations greater than 0.160696 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3760773185 10.2335844068 2 0.3947243052 10.7409947248 3 0.4600274221 12.5179829299 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.725927852560659 @@ 2 2 -108.707280865913944 @@ 2 3 -108.641977748975862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3397 % Double Excitation Contribution (+/-): 0.1394 % / 8.5210 % ||T1||/||T2|| : 3.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.948715 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.170583 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.194236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191144 Printed all double excitations greater than 0.058857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1086 % Double Excitation Contribution (+/-): 11.2426 % / 86.6488 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.096314 | | 6 5 | 1 1 | 11 | | 0.099632 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.627663 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.327789 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.652272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.029042 Printed all double excitations greater than 0.197880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0136 % Double Excitation Contribution (+/-): 32.4700 % / 36.5163 % ||T1||/||T2|| : 0.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.552117 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.561099 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.457446 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.356882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.111380 Printed all double excitations greater than 0.166116 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3995112430 10.8712539297 2 0.5152736357 14.0213088740 3 0.5436764255 14.7941881011 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.702493928068677 @@ 3 2 -108.586731535390982 @@ 3 3 -108.558328745545850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4223 % Double Excitation Contribution : 64.5777 % ||T1||/||T2|| : 0.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.587677 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.188376 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.609612 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.442848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.119033 Printed all double excitations greater than 0.160720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3804 % Double Excitation Contribution : 68.6196 % ||T1||/||T2|| : 0.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.556206 | +-----------------------------------------------------------------------------+ | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.482469 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.610184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.112036 Printed all double excitations greater than 0.165674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4419 % Double Excitation Contribution : 64.5581 % ||T1||/||T2|| : 0.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.590370 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182769 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.456175 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.532651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.119066 Printed all double excitations greater than 0.160696 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3760773493 10.2335852447 2 0.3947242538 10.7409933267 3 0.4600275900 12.5179874983 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.725927821771037 @@ 3 2 -108.707280917293446 @@ 3 3 -108.641977581092476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3397 % Double Excitation Contribution (+/-): 0.1394 % / 8.5210 % ||T1||/||T2|| : 3.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.948715 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.170575 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.194243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191144 Printed all double excitations greater than 0.058857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1086 % Double Excitation Contribution (+/-): 11.2427 % / 86.6487 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.096314 | | 7 5 | 1 1 | 11 | | -0.099632 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.628010 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.327790 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.651922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.029042 Printed all double excitations greater than 0.197880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0138 % Double Excitation Contribution (+/-): 32.4702 % / 36.5161 % ||T1||/||T2|| : 0.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.552118 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.455884 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.561100 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.358441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.111380 Printed all double excitations greater than 0.166116 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3977260990 10.8226776890 2 0.4749148600 12.9230907221 3 0.4831976353 13.1484765039 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.704279072123654 @@ 4 2 -108.627090311092203 @@ 4 3 -108.618807535764446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495191 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495183 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495191 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0454 % Double Excitation Contribution : 99.9546 % ||T1||/||T2|| : 0.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.014414 | | 3 2 | 1 1 | 3 | | -0.014414 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.469553 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.518480 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.518477 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.469552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004263 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8867 % Double Excitation Contribution : 98.1133 % ||T1||/||T2|| : 0.1387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.093431 | | 3 2 | 1 1 | 3 | | 0.093431 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.216976 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.484660 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.441129 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.441125 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.484661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.027471 Printed all double excitations greater than 0.198104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3298023429 8.9743782649 2 0.3896589198 10.6031585783 3 0.5007162055 13.6251810478 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.772202828216976 @@ 4 2 -108.712346251249400 @@ 4 3 -108.601288965587969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1014 % Double Excitation Contribution (+/-): 0.0454 % / 99.8532 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.022015 | | 3 2 | 1 1 | 3 | | 0.022015 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.490766 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494522 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494522 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.490766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.006369 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3537 % Double Excitation Contribution (+/-): 0.1082 % / 99.5381 % ||T1||/||T2|| : 0.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.041202 | | 3 2 | 1 1 | 3 | | -0.041202 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.485393 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.497796 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497796 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.485393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.011894 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3284 % Double Excitation Contribution (+/-): 6.9133 % / 88.7583 % ||T1||/||T2|| : 0.2127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.140913 | | 2 3 | 2 1 | 6 | | 0.042258 | | 3 2 | 1 1 | 3 | | 0.140913 | | 3 2 | 2 1 | 4 | | -0.042258 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.391729 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.407969 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.404406 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.404406 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.407969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.041610 Printed all double excitations greater than 0.195624 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2257685185 6.1434739006 2 0.3695544024 10.0560868311 3 0.6626681137 18.0321166449 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.876236652536036 @@ 5 2 -108.732450768643275 @@ 5 3 -108.439337057403094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9648 % Double Excitation Contribution : 4.0352 % ||T1||/||T2|| : 4.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.689440 | | 7 3 | 1 1 | 16 | | -0.689440 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040218 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.072345 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.072345 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040218 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.045309 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061466 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.045309 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1115 % Double Excitation Contribution : 3.8885 % ||T1||/||T2|| : 4.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.639291 | | 6 2 | 1 1 | 13 | | -0.514042 | | 7 3 | 1 1 | 16 | | -0.514042 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058446 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048885 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.041934 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.041934 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048885 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052434 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.039439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7366 % Double Excitation Contribution : 8.2634 % ||T1||/||T2|| : 3.3319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.252783 | | 5 1 | 1 2 | 7 | | 0.728911 | | 6 2 | 1 1 | 13 | | 0.364476 | | 7 3 | 1 1 | 16 | | 0.364476 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.097477 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.099645 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.099645 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067266 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.094789 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.067266 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.094789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057492 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0788759017 2.1463224655 2 0.1483896635 4.0378881475 3 0.4035725575 10.9817679186 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.023129269400556 @@ 5 2 -108.953615507534636 @@ 5 3 -108.698432613583435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5062 % Double Excitation Contribution (+/-): 0.1406 % / 0.3532 % ||T1||/||T2|| : 14.1955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697625 | | 7 3 | 1 1 | 16 | | 0.697625 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014148 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4295 % Double Excitation Contribution (+/-): 0.0751 % / 0.4954 % ||T1||/||T2|| : 13.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700577 | | 7 3 | 1 1 | 16 | | 0.700577 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.020650 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.020650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.1782 % / 1.0098 % ||T1||/||T2|| : 9.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.975686 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.038772 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.038772 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.023620 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.023620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2189791552 5.9587259250 2 0.4639672503 12.6251911091 3 0.6473125522 17.6142705614 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.883026015919384 @@ 6 2 -108.638037920764873 @@ 6 3 -108.454692618896260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4311 % Double Excitation Contribution : 5.5689 % ||T1||/||T2|| : 4.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.966380 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072192 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136972 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078750 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9580 % Double Excitation Contribution : 4.0420 % ||T1||/||T2|| : 4.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.964088 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044019 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.081078 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.046181 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4490 % Double Excitation Contribution : 51.5510 % ||T1||/||T2|| : 0.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.667088 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.535181 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.188405 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.377707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.139211 Printed all double excitations greater than 0.143598 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726354697 4.6976500939 2 0.4105700720 11.1721799752 3 0.6473189251 17.6144439778 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.929369701393355 @@ 6 2 -108.691435099043630 @@ 6 3 -108.454686245960815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1750 % / 0.9805 % ||T1||/||T2|| : 9.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.986814 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.022003 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031880 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026212 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1279 % Double Excitation Contribution (+/-): 0.0959 % / 0.7762 % ||T1||/||T2|| : 10.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.975949 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.020243 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030652 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019319 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1951 % Double Excitation Contribution (+/-): 3.5702 % / 37.2347 % ||T1||/||T2|| : 1.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.752831 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.320066 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.179543 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.473890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.153877 Printed all double excitations greater than 0.127757 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2189791552 5.9587259250 2 0.4639672503 12.6251911091 3 0.6473125522 17.6142705614 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.883026015919384 @@ 7 2 -108.638037920764859 @@ 7 3 -108.454692618896260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4311 % Double Excitation Contribution : 5.5689 % ||T1||/||T2|| : 4.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.966380 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072192 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078750 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136972 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9580 % Double Excitation Contribution : 4.0420 % ||T1||/||T2|| : 4.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.964088 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044019 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.081078 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.046181 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.049434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4490 % Double Excitation Contribution : 51.5510 % ||T1||/||T2|| : 0.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.667088 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.188405 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.535181 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.377707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.139211 Printed all double excitations greater than 0.143598 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726354697 4.6976500939 2 0.4105700720 11.1721799752 3 0.6473189251 17.6144439778 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.929369701393355 @@ 7 2 -108.691435099043630 @@ 7 3 -108.454686245960815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1750 % / 0.9805 % ||T1||/||T2|| : 9.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.986814 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.022003 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047268 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026212 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1279 % Double Excitation Contribution (+/-): 0.0959 % / 0.7762 % ||T1||/||T2|| : 10.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.975949 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.020243 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030652 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019319 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1951 % Double Excitation Contribution (+/-): 3.5702 % / 37.2347 % ||T1||/||T2|| : 1.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.752831 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.179543 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.320066 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.473890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.153877 Printed all double excitations greater than 0.127757 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2040641160 5.5528670653 2 0.2257685523 6.1434748186 3 0.9492248907 25.8297232037 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.897941055028383 @@ 8 2 -108.876236618799524 @@ 8 3 -108.152780280335634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4307 % Double Excitation Contribution : 2.5693 % ||T1||/||T2|| : 6.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.694387 | | 7 2 | 1 1 | 3 | | 0.694387 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.036423 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.034150 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.034150 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.036423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9646 % Double Excitation Contribution : 4.0354 % ||T1||/||T2|| : 4.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689440 | | 7 2 | 1 1 | 3 | | 0.689440 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.042587 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.042587 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.045334 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.061463 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.045334 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.061463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5566 % Double Excitation Contribution : 99.4434 % ||T1||/||T2|| : 0.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.020951 | | 7 2 | 1 1 | 3 | | 0.020955 | | 8 1 | 1 2 | 2 | | 0.066976 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.651460 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.014921 Printed all double excitations greater than 0.199443 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483891082 4.0378730357 2 0.1862412025 5.0678809170 3 0.7316326428 19.9087369435 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.953616062883825 @@ 8 2 -108.915763968576059 @@ 8 3 -108.370372528287689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4295 % Double Excitation Contribution (+/-): 0.0751 % / 0.4954 % ||T1||/||T2|| : 13.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700577 | | 7 2 | 1 1 | 3 | | 0.700577 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015923 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0249 % Double Excitation Contribution (+/-): 0.0914 % / 0.8837 % ||T1||/||T2|| : 10.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.700019 | | 7 2 | 1 1 | 3 | | 0.700018 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.019810 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.019809 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.022303 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.030517 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.022303 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.030517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4582 % Double Excitation Contribution (+/-): 0.3861 % / 98.1557 % ||T1||/||T2|| : 0.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.044820 | | 8 1 | 1 2 | 2 | | -0.110747 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688883 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.024151 Printed all double excitations greater than 0.198536 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.1020051710783605 Iter. 1: Coupled cluster CC3 energy : -109.1440975031273126 Iter. 2: Coupled cluster CC3 energy : -109.1325085696433916 Iter. 3: Coupled cluster CC3 energy : -109.1339767935028817 Iter. 4: Coupled cluster CC3 energy : -109.1345455425861815 Iter. 5: Coupled cluster CC3 energy : -109.1348063628132508 Iter. 6: Coupled cluster CC3 energy : -109.1349487532047249 Iter. 7: Coupled cluster CC3 energy : -109.1350065267483700 Iter. 8: Coupled cluster CC3 energy : -109.1350130693153488 Iter. 9: Coupled cluster CC3 energy : -109.1350134049882428 Iter. 10: Coupled cluster CC3 energy : -109.1350132709812044 Iter. 11: Coupled cluster CC3 energy : -109.1350134802071352 Iter. 12: Coupled cluster CC3 energy : -109.1350134796667390 CC3 energy converged to within 0.10D-07 is -109.135013479667 Final 2-norm of the CC vector function: 3.85446248D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1020051711 Total CC3 energy: -109.1350134797 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.474915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2726278913 7.4185822963 2 0.3490534111 9.4982264783 3 0.4094231804 11.1409714664 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.862385588373684 @@ 1 2 -108.785960068601710 @@ 1 3 -108.725590299264496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3985 % Double Excitation Contribution : 99.6015 % ||T1||/||T2|| : 0.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.040736 | | 3 3 | 1 1 | 13 | | -0.040736 | | 5 5 | 1 1 | 15 | | 0.014863 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.393938 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.393938 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.012626 Printed all double excitations greater than 0.199601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284991 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569982 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284990 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284991 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569982 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1059 % Double Excitation Contribution : 99.8941 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.008573 | | 2 2 | 1 1 | 11 | | 0.020781 | | 2 2 | 2 1 | 12 | | -0.007146 | | 3 3 | 1 1 | 13 | | -0.020781 | | 3 3 | 2 1 | 14 | | 0.007146 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.223335 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.223335 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.625883 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.625883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.006509 Printed all double excitations greater than 0.199894 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274338 7.465124 2 0.350574 9.539599 3 0.411679 11.202364 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274282 7.463588 2 0.350522 9.538202 3 0.411605 11.200343 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.723408447213941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4030 % Double Excitation Contribution : 99.5970 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.040930 | | 3 3 | 1 1 | 13 | | -0.040930 | | 5 5 | 1 1 | 15 | | 0.015280 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.393991 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.393991 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.012697 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284997 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569982 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284997 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284993 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569973 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1018 % Double Excitation Contribution : 99.8982 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.008242 | | 2 2 | 1 1 | 11 | | 0.020409 | | 2 2 | 2 1 | 12 | | -0.006957 | | 3 3 | 1 1 | 13 | | -0.020409 | | 3 3 | 2 1 | 14 | | 0.006957 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.218697 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.218698 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.629829 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.629829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.006380 Printed all double excitations greater than 0.199898 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275820 7.505448 2 0.351886 9.575315 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275787 7.504554 2 0.351856 9.574501 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.783157016850851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4071 % Double Excitation Contribution : 99.5929 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.041096 | | 3 3 | 1 1 | 13 | | -0.041096 | | 5 5 | 1 1 | 15 | | 0.015693 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394038 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394038 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.012761 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284999 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569983 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284999 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284994 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569974 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277616 7.554316 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277579 7.553308 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.857434510806485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4117 % Double Excitation Contribution : 99.5883 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.041281 | | 3 3 | 1 1 | 13 | | -0.041281 | | 5 5 | 1 1 | 15 | | 0.016145 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394098 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394098 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.012832 Printed all double excitations greater than 0.199588 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.529192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737691610 7.4496378242 2 0.4517167346 12.2918376199 3 0.4535192196 12.3408857301 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.861244318689202 @@ 1 2 -108.683296745042725 @@ 1 3 -108.681494260104941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0987 % Double Excitation Contribution (+/-): 0.0451 % / 99.8562 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.021820 | | 3 3 | 1 1 | 13 | | 0.021820 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006282 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8513 % Double Excitation Contribution (+/-): 10.8840 % / 87.2647 % ||T1||/||T2|| : 0.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.091057 | | 2 2 | 2 1 | 12 | | -0.030518 | | 3 3 | 1 1 | 13 | | -0.091057 | | 3 3 | 2 1 | 14 | | 0.030518 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215778 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215778 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027212 Printed all double excitations greater than 0.198140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6575 % Double Excitation Contribution (+/-): 80.4951 % / 16.8474 % ||T1||/||T2|| : 0.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.049197 | | 3 3 | 1 1 | 13 | | 0.049197 | | 5 5 | 1 1 | 15 | | 0.142199 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.221636 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.270714 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.221636 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.270714 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.032604 Printed all double excitations greater than 0.197325 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275755 7.503672 2 0.454310 12.362406 3 0.456318 12.417054 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275683 7.501713 2 0.454217 12.359871 3 0.456218 12.414319 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275685 7.501784 2 0.454220 12.359956 3 0.456221 12.414412 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.678792222152239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0988 % Double Excitation Contribution (+/-): 0.0451 % / 99.8562 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.021833 | | 3 3 | 1 1 | 13 | | 0.021833 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006286 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9175 % Double Excitation Contribution (+/-): 10.8586 % / 87.2239 % ||T1||/||T2|| : 0.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.092791 | | 2 2 | 2 1 | 12 | | -0.030717 | | 3 3 | 1 1 | 13 | | -0.092791 | | 3 3 | 2 1 | 14 | | 0.030717 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215395 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215395 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027695 Printed all double excitations greater than 0.198073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7205 % Double Excitation Contribution (+/-): 80.4584 % / 16.8212 % ||T1||/||T2|| : 0.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.050839 | | 3 3 | 1 1 | 13 | | 0.050839 | | 5 5 | 1 1 | 15 | | 0.143166 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.221489 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.270554 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.221489 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.270554 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.032988 Printed all double excitations greater than 0.197261 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275737 7.503181 2 0.454282 12.361650 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.680731204572766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0988 % Double Excitation Contribution (+/-): 0.0451 % / 99.8561 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.021833 | | 3 3 | 1 1 | 13 | | 0.021833 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006286 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9175 % Double Excitation Contribution (+/-): 10.8586 % / 87.2239 % ||T1||/||T2|| : 0.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.092791 | | 2 2 | 2 1 | 12 | | -0.030717 | | 3 3 | 1 1 | 13 | | -0.092791 | | 3 3 | 2 1 | 14 | | 0.030717 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215395 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215395 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.027695 Printed all double excitations greater than 0.198073 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280045 7.620405 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279946 7.617720 Converged root to diff. 0.000099 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.855067411212801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0989 % Double Excitation Contribution (+/-): 0.0450 % / 99.8561 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.021850 | | 3 3 | 1 1 | 13 | | 0.021850 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006291 Printed all double excitations greater than 0.199901 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.543676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3320889505 9.0366000250 2 0.4002793411 10.8921549413 3 0.4457147201 12.1285144970 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.802924529129172 @@ 2 2 -108.734734138593637 @@ 2 3 -108.689298759554006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1345 % Double Excitation Contribution : 84.8655 % ||T1||/||T2|| : 0.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.381734 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.680148 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211966 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.546863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.077806 Printed all double excitations greater than 0.184245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.010150 | | 4 3 | 1 1 | 10 | | -0.010152 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493864 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493860 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493862 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.002871 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5668 % Double Excitation Contribution : 95.4332 % ||T1||/||T2|| : 0.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.209180 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.375759 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.821620 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.291014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.042740 Printed all double excitations greater than 0.195380 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335752 9.136278 2 0.404028 10.994156 3 0.449395 12.228672 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335622 9.132739 2 0.403892 10.990471 3 0.449264 12.225085 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335627 9.132874 2 0.403897 10.990603 3 0.449268 12.225210 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.685745252191069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7220 % Double Excitation Contribution : 84.2780 % ||T1||/||T2|| : 0.4319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.389222 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.678345 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211129 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.544245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.079302 Printed all double excitations greater than 0.183606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution : 99.9793 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.010184 | | 4 3 | 1 1 | 10 | | -0.010183 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493769 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493768 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493769 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002880 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0176 % Double Excitation Contribution : 94.9824 % ||T1||/||T2|| : 0.2298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.219584 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.368730 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.819868 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.296328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.044800 Printed all double excitations greater than 0.194918 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337208 9.175902 2 0.405537 11.035225 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337156 9.174479 2 0.405479 11.033636 Converged root to diff. 0.000058 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.729534799068958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9728 % Double Excitation Contribution : 84.0272 % ||T1||/||T2|| : 0.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.392374 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.677552 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210774 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.543143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.079932 Printed all double excitations greater than 0.183333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.010202 | | 4 3 | 1 1 | 10 | | -0.010202 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493728 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493728 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493728 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002885 Printed all double excitations greater than 0.199979 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339437 9.236559 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339363 9.234548 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.795650073033627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3523 % Double Excitation Contribution : 83.6477 % ||T1||/||T2|| : 0.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.397095 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.676428 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210276 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.541361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.080876 Printed all double excitations greater than 0.182918 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.460027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3142203574 8.5503708714 2 0.3387744761 9.2185224300 3 0.3705871265 10.0841886837 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.820793122279881 @@ 2 2 -108.796239003554348 @@ 2 3 -108.764426353121650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1831 % Double Excitation Contribution (+/-): 9.5156 % / 86.3013 % ||T1||/||T2|| : 0.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.084101 | | 6 5 | 1 1 | 11 | | -0.182112 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.601102 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.300640 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.674946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040905 Printed all double excitations greater than 0.195772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2093 % Double Excitation Contribution (+/-): 15.4586 % / 31.3320 % ||T1||/||T2|| : 1.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.724005 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.212103 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.387498 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.449172 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.221599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.145889 Printed all double excitations greater than 0.136807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1287 % Double Excitation Contribution (+/-): 0.1085 % / 99.7628 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.025367 | | 4 3 | 1 1 | 10 | | -0.025367 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494061 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494056 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494060 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007175 Printed all double excitations greater than 0.199871 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317614 8.642725 2 0.341932 9.304443 3 0.373993 10.176857 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317490 8.639352 2 0.341819 9.301375 3 0.373867 10.173440 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317495 8.639479 2 0.341821 9.301433 3 0.373872 10.173566 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.761141803385144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1348 % Double Excitation Contribution (+/-): 9.4546 % / 86.4106 % ||T1||/||T2|| : 0.2077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.084606 | | 6 5 | 1 1 | 11 | | -0.180522 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600879 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299687 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.675950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040668 Printed all double excitations greater than 0.195822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5006 % Double Excitation Contribution (+/-): 14.5716 % / 29.9278 % ||T1||/||T2|| : 1.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.739428 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215232 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.376100 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.438538 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.208350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.148997 Printed all double excitations greater than 0.133416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1298 % Double Excitation Contribution (+/-): 0.1083 % / 99.7619 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.025479 | | 4 3 | 1 1 | 10 | | -0.025479 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494037 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494037 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494038 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.007207 Printed all double excitations greater than 0.199870 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318655 8.671037 2 0.342877 9.330155 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318617 8.669997 2 0.342860 9.329694 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.792153532261139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1225 % Double Excitation Contribution (+/-): 9.4272 % / 86.4503 % ||T1||/||T2|| : 0.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.084803 | | 6 5 | 1 1 | 11 | | -0.180076 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600767 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299254 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.676336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040608 Printed all double excitations greater than 0.195834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3008 % Double Excitation Contribution (+/-): 14.2648 % / 29.4344 % ||T1||/||T2|| : 1.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.744741 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.216045 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.372078 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.434711 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.203817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.150068 Printed all double excitations greater than 0.132211 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319474 8.693340 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319444 8.692510 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.815569619685547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1097 % Double Excitation Contribution (+/-): 9.4299 % / 86.4604 % ||T1||/||T2|| : 0.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.084931 | | 6 5 | 1 1 | 11 | | -0.179653 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600774 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299307 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.676400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040545 Printed all double excitations greater than 0.195847 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.543676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3320891378 9.0366051201 2 0.4002793788 10.8921559677 3 0.4457146503 12.1285125960 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.802924341887817 @@ 3 2 -108.734734100872714 @@ 3 3 -108.689298829414810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1345 % Double Excitation Contribution : 84.8655 % ||T1||/||T2|| : 0.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.381734 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211966 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.680148 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.546862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.077806 Printed all double excitations greater than 0.184245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.010153 | | 4 2 | 1 1 | 5 | | -0.010149 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493866 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493855 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493862 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.002871 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5669 % Double Excitation Contribution : 95.4331 % ||T1||/||T2|| : 0.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.209182 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.375761 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.291013 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.821619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.042741 Printed all double excitations greater than 0.195380 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335752 9.136278 2 0.404028 10.994156 3 0.449395 12.228672 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335622 9.132739 2 0.403892 10.990471 3 0.449264 12.225085 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335627 9.132874 2 0.403897 10.990603 3 0.449268 12.225210 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.685745250764370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7220 % Double Excitation Contribution : 84.2780 % ||T1||/||T2|| : 0.4319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.389222 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211129 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.678345 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.544245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.079302 Printed all double excitations greater than 0.183606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution : 99.9793 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.010183 | | 4 2 | 1 1 | 5 | | -0.010184 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493769 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493768 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493768 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002880 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0176 % Double Excitation Contribution : 94.9824 % ||T1||/||T2|| : 0.2298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.219584 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.368730 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.296328 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.819868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.044800 Printed all double excitations greater than 0.194918 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337208 9.175902 2 0.405537 11.035225 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337156 9.174479 2 0.405479 11.033636 Converged root to diff. 0.000058 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.729534798987459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9728 % Double Excitation Contribution : 84.0272 % ||T1||/||T2|| : 0.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.392374 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210774 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.677552 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.543143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.079932 Printed all double excitations greater than 0.183333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.010202 | | 4 2 | 1 1 | 5 | | -0.010202 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493728 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493728 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493728 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.002885 Printed all double excitations greater than 0.199979 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339437 9.236559 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339363 9.234548 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.795650073036114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3523 % Double Excitation Contribution : 83.6477 % ||T1||/||T2|| : 0.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.397095 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210276 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.676428 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.541361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.080876 Printed all double excitations greater than 0.182918 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.460028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3142203812 8.5503715199 2 0.3387744250 9.2185210403 3 0.3705871238 10.0841886081 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.820793098448419 @@ 3 2 -108.796239054627364 @@ 3 3 -108.764426355899147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1831 % Double Excitation Contribution (+/-): 9.5156 % / 86.3013 % ||T1||/||T2|| : 0.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084101 | | 7 5 | 1 1 | 11 | | 0.182113 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.601101 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.300639 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.674947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040905 Printed all double excitations greater than 0.195772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2094 % Double Excitation Contribution (+/-): 15.4586 % / 31.3321 % ||T1||/||T2|| : 1.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.724005 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.449173 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.212102 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.387497 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.221599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.145889 Printed all double excitations greater than 0.136807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1287 % Double Excitation Contribution (+/-): 0.1085 % / 99.7628 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.025367 | | 4 2 | 1 1 | 5 | | 0.025367 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494060 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494056 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494057 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007175 Printed all double excitations greater than 0.199871 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317614 8.642725 2 0.341932 9.304443 3 0.373993 10.176857 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317490 8.639352 2 0.341819 9.301375 3 0.373867 10.173440 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317495 8.639479 2 0.341821 9.301433 3 0.373872 10.173566 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.761141805915273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1348 % Double Excitation Contribution (+/-): 9.4546 % / 86.4106 % ||T1||/||T2|| : 0.2077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084606 | | 7 5 | 1 1 | 11 | | 0.180522 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600879 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299687 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.675950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040668 Printed all double excitations greater than 0.195822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5006 % Double Excitation Contribution (+/-): 14.5716 % / 29.9278 % ||T1||/||T2|| : 1.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.739428 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.438538 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215232 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.376100 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.208350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.148997 Printed all double excitations greater than 0.133416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1298 % Double Excitation Contribution (+/-): 0.1083 % / 99.7619 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.025479 | | 4 2 | 1 1 | 5 | | 0.025479 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494038 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494038 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494038 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.007207 Printed all double excitations greater than 0.199870 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318655 8.671037 2 0.342877 9.330155 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318617 8.669997 2 0.342860 9.329694 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.792153532322104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1225 % Double Excitation Contribution (+/-): 9.4272 % / 86.4503 % ||T1||/||T2|| : 0.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084803 | | 7 5 | 1 1 | 11 | | 0.180076 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600767 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299254 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.676336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040608 Printed all double excitations greater than 0.195834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3008 % Double Excitation Contribution (+/-): 14.2648 % / 29.4344 % ||T1||/||T2|| : 1.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.744741 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.434711 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.216045 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.372078 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.203817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.150068 Printed all double excitations greater than 0.132211 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319474 8.693340 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319444 8.692510 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.815569619708484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1097 % Double Excitation Contribution (+/-): 9.4299 % / 86.4604 % ||T1||/||T2|| : 0.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084931 | | 7 5 | 1 1 | 11 | | 0.179653 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600774 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299307 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.676400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.040545 Printed all double excitations greater than 0.195847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.483198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3488568080 9.4928766368 2 0.4091285332 11.1329537091 3 0.4267038209 11.6112016139 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.786156671666262 @@ 4 2 -108.725884946432217 @@ 4 3 -108.708309658784287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0544 % Double Excitation Contribution : 99.9456 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.014889 | | 2 3 | 2 1 | 6 | | -0.005125 | | 3 2 | 1 1 | 3 | | 0.014889 | | 3 2 | 2 1 | 4 | | -0.005125 | | 4 1 | 1 2 | 2 | | 0.006164 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.256728 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.607076 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.287005 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.287005 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.607075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.004665 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9088 % Double Excitation Contribution : 99.0912 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.064078 | | 2 3 | 2 1 | 6 | | -0.020163 | | 3 2 | 1 1 | 3 | | 0.064079 | | 3 2 | 2 1 | 4 | | -0.020163 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.334386 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.612820 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.612819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.019066 Printed all double excitations greater than 0.199089 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350178 9.528828 2 0.411098 11.186538 3 0.428201 11.651935 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350144 9.527889 2 0.411047 11.185162 3 0.428162 11.650880 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.706851505596944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0526 % Double Excitation Contribution : 99.9474 % ||T1||/||T2|| : 0.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.014668 | | 2 3 | 2 1 | 6 | | -0.005009 | | 3 2 | 1 1 | 3 | | 0.014668 | | 3 2 | 2 1 | 4 | | -0.005009 | | 4 1 | 1 2 | 2 | | 0.005957 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.247559 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.606624 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.292196 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.292196 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.606624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.004587 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9337 % Double Excitation Contribution : 99.0663 % ||T1||/||T2|| : 0.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.064986 | | 2 3 | 2 1 | 6 | | -0.020352 | | 3 2 | 1 1 | 3 | | 0.064986 | | 3 2 | 2 1 | 4 | | -0.020352 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.331636 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.610957 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.610956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.019325 Printed all double excitations greater than 0.199064 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350536 9.538559 2 0.411624 11.200870 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350522 9.538201 2 0.411605 11.200349 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.723408226274884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0528 % Double Excitation Contribution : 99.9472 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.014702 | | 2 3 | 2 1 | 6 | | -0.005011 | | 3 2 | 1 1 | 3 | | 0.014702 | | 3 2 | 2 1 | 4 | | -0.005011 | | 4 1 | 1 2 | 2 | | 0.005901 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.245277 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.606821 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.292769 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.292769 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.606821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004593 Printed all double excitations greater than 0.199947 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351885 9.575282 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351855 9.574467 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.783158265468501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495086 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495086 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.500716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2745286331 7.4703041113 2 0.3264297187 8.8826044929 3 0.4303232117 11.7096902493 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.860484846588463 @@ 4 2 -108.808583760975651 @@ 4 3 -108.704690267921080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0988 % Double Excitation Contribution (+/-): 0.0451 % / 99.8562 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.021831 | | 3 2 | 1 1 | 3 | | 0.021831 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494509 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490395 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490395 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006285 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2737 % Double Excitation Contribution (+/-): 0.1463 % / 99.5800 % ||T1||/||T2|| : 0.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.036337 | | 3 2 | 1 1 | 3 | | -0.036337 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505593 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.470905 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.470905 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.010464 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9796 % Double Excitation Contribution (+/-): 3.6657 % / 95.3547 % ||T1||/||T2|| : 0.0995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.065801 | | 2 3 | 2 1 | 6 | | 0.023838 | | 3 2 | 1 1 | 3 | | 0.065801 | | 3 2 | 2 1 | 4 | | -0.023838 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.760394 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.220594 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.328429 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.328429 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.220594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.019795 Printed all double excitations greater than 0.199018 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276343 7.519681 2 0.328674 8.943669 3 0.433094 11.785099 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276273 7.517773 2 0.328589 8.941353 3 0.432989 11.782225 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276276 7.517846 2 0.328592 8.941442 3 0.432993 11.782331 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.702020751747781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0987 % Double Excitation Contribution (+/-): 0.0451 % / 99.8562 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.021824 | | 3 2 | 1 1 | 3 | | 0.021824 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494451 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490459 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490459 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006284 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2760 % Double Excitation Contribution (+/-): 0.1437 % / 99.5803 % ||T1||/||T2|| : 0.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.036482 | | 3 2 | 1 1 | 3 | | -0.036482 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.504895 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.472083 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.472083 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.504895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.010507 Printed all double excitations greater than 0.199724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0477 % Double Excitation Contribution (+/-): 3.8139 % / 95.1383 % ||T1||/||T2|| : 0.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.068128 | | 2 3 | 2 1 | 6 | | 0.024437 | | 3 2 | 1 1 | 3 | | 0.068128 | | 3 2 | 2 1 | 4 | | -0.024437 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.750267 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.229199 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.331996 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.331996 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.229199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.020472 Printed all double excitations greater than 0.198950 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278820 7.587089 2 0.331697 9.025938 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278747 7.585088 2 0.331609 9.023531 Converged root to diff. 0.000088 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.803404805870969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0988 % Double Excitation Contribution (+/-): 0.0450 % / 99.8562 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.021834 | | 3 2 | 1 1 | 3 | | 0.021834 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494336 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490578 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490578 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006287 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2796 % Double Excitation Contribution (+/-): 0.1405 % / 99.5800 % ||T1||/||T2|| : 0.0530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.036712 | | 3 2 | 1 1 | 3 | | -0.036712 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.503867 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.473718 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.473718 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.503867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.010575 Printed all double excitations greater than 0.199720 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279976 7.618539 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279948 7.617772 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.855065487515390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0990 % Double Excitation Contribution (+/-): 0.0450 % / 99.8560 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.021853 | | 3 2 | 1 1 | 3 | | 0.021853 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494231 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490685 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490685 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006292 Printed all double excitations greater than 0.199901 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.662668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1890823039 5.1451912190 2 0.2686910141 7.3114544175 3 0.5751304714 15.6500962270 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.945931175755462 @@ 5 2 -108.866322465602764 @@ 5 3 -108.559883008306244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4487 % Double Excitation Contribution : 3.5513 % ||T1||/||T2|| : 5.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.692701 | | 7 3 | 1 1 | 16 | | -0.692701 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040414 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039180 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039180 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040414 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.053292 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.070306 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.053292 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.070306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9460 % Double Excitation Contribution : 3.0540 % ||T1||/||T2|| : 5.6342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.393570 | | 6 2 | 1 1 | 13 | | -0.628724 | | 7 3 | 1 1 | 16 | | -0.628724 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.038398 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042938 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042938 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063296 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0951 % Double Excitation Contribution : 8.9049 % ||T1||/||T2|| : 3.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.863348 | | 6 2 | 1 1 | 13 | | 0.233636 | | 7 3 | 1 1 | 16 | | 0.233636 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.115574 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.100842 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.100842 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061881 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.095605 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061881 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.095605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.190888 Printed all double excitations greater than 0.059682 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192929 5.249864 2 0.280283 7.626897 3 0.580071 15.784547 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192729 5.244424 2 0.279692 7.610803 3 0.579807 15.777340 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192740 5.244709 2 0.279721 7.611605 3 0.579820 15.777697 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.555193767358460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4268 % Double Excitation Contribution : 3.5732 % ||T1||/||T2|| : 5.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.692566 | | 7 3 | 1 1 | 16 | | -0.692566 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040436 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.041019 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.041019 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040436 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052957 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.070013 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.052957 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.070013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8825 % Double Excitation Contribution : 3.1175 % ||T1||/||T2|| : 5.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.414325 | | 6 2 | 1 1 | 13 | | -0.621764 | | 7 3 | 1 1 | 16 | | -0.621764 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.040341 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.043688 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.043688 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063106 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0834 % Double Excitation Contribution : 8.9166 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.856157 | | 6 2 | 1 1 | 13 | | 0.243821 | | 7 3 | 1 1 | 16 | | 0.243821 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.115017 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101084 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101084 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062699 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.096190 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062699 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.096190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059721 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202723 5.516377 2 0.306287 8.334487 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201994 5.496527 2 0.304515 8.286275 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202041 5.497822 2 0.304636 8.289575 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202038 5.497733 2 0.304629 8.289374 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.830384579554732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3739 % Double Excitation Contribution : 3.6261 % ||T1||/||T2|| : 5.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.692224 | | 7 3 | 1 1 | 16 | | -0.692224 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040450 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045502 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045502 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040450 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.051998 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.069158 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.051998 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.069158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7140 % Double Excitation Contribution : 3.2860 % ||T1||/||T2|| : 5.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.465144 | | 6 2 | 1 1 | 13 | | -0.602879 | | 7 3 | 1 1 | 16 | | -0.602879 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.045009 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.045495 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.045495 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062223 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036254 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204726 5.570878 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204662 5.569142 Converged root to diff. 0.000064 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.930351276805794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3597 % Double Excitation Contribution : 3.6403 % ||T1||/||T2|| : 5.1449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.692126 | | 7 3 | 1 1 | 16 | | -0.692126 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040437 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.046772 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.046772 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040437 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.051684 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.068869 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.051684 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.068869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038159 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.403573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0802643657 2.1841044941 2 0.1357027233 3.6926589421 3 0.3959601783 10.7746245437 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.054749113943629 @@ 5 2 -108.999310756363343 @@ 5 3 -108.739053301361508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.1285 % / 0.3957 % ||T1||/||T2|| : 13.7762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698925 | | 7 3 | 1 1 | 16 | | 0.698925 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016385 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4635 % Double Excitation Contribution (+/-): 0.0819 % / 0.4545 % ||T1||/||T2|| : 13.6163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.701827 | | 7 3 | 1 1 | 16 | | 0.701827 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015017 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015017 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016429 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6031 % Double Excitation Contribution (+/-): 0.1851 % / 1.2117 % ||T1||/||T2|| : 8.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.976097 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.041949 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.041949 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.030883 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.030883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023638 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080315 2.185494 2 0.135865 3.697088 3 0.396025 10.776384 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.738988633809768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.1285 % / 0.3957 % ||T1||/||T2|| : 13.7762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698924 | | 7 3 | 1 1 | 16 | | 0.698924 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016385 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4635 % Double Excitation Contribution (+/-): 0.0819 % / 0.4545 % ||T1||/||T2|| : 13.6163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.701827 | | 7 3 | 1 1 | 16 | | 0.701827 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015017 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015017 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016429 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6034 % Double Excitation Contribution (+/-): 0.1850 % / 1.2116 % ||T1||/||T2|| : 8.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.976093 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.041954 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.041954 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.030881 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.030881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023635 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081972 2.230562 2 0.140663 3.827626 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081947 2.229899 2 0.140589 3.825621 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.994424485439453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1279 % / 0.3929 % ||T1||/||T2|| : 13.8213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698774 | | 7 3 | 1 1 | 16 | | 0.698774 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016194 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4607 % Double Excitation Contribution (+/-): 0.0807 % / 0.4586 % ||T1||/||T2|| : 13.5807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.701712 | | 7 3 | 1 1 | 16 | | 0.701712 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014958 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014958 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016320 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014687 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082267 2.238606 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.082267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082266 2.238564 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.052747764688320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.1277 % / 0.3925 % ||T1||/||T2|| : 13.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698752 | | 7 3 | 1 1 | 16 | | 0.698752 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016170 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014424 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.647313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019577697 5.4955504649 2 0.4386206744 11.9354756949 3 0.5804545709 15.7949723457 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.933055709988366 @@ 6 2 -108.696392805218068 @@ 6 3 -108.554558908746543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0460 % Double Excitation Contribution : 5.9540 % ||T1||/||T2|| : 3.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.965788 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082153 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140501 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080915 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.061928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0689 % Double Excitation Contribution : 4.9311 % ||T1||/||T2|| : 4.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961435 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049769 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.116186 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050668 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7214 % Double Excitation Contribution : 66.2786 % ||T1||/||T2|| : 0.7133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.146044 | | 6 1 | 1 1 | 1 | | 0.542237 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.611729 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.230326 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.434691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.116140 Printed all double excitations greater than 0.162823 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203442 5.535926 2 0.440445 11.985125 3 0.583580 15.880012 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203377 5.534165 2 0.440367 11.982983 3 0.583439 15.876174 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203380 5.534243 2 0.440370 11.983080 3 0.583446 15.876364 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.551567834662407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0291 % Double Excitation Contribution : 5.9709 % ||T1||/||T2|| : 3.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.965672 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081890 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141037 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.081287 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1157 % Double Excitation Contribution : 4.8843 % ||T1||/||T2|| : 4.4129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961599 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049595 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114688 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050188 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2000 % Double Excitation Contribution : 65.8000 % ||T1||/||T2|| : 0.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.144083 | | 6 1 | 1 1 | 1 | | 0.546642 | | 6 1 | 1 2 | 4 | | -0.117769 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.608959 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.227901 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.434163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.116962 Printed all double excitations greater than 0.162234 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206103 5.608344 2 0.443759 12.075288 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206047 5.606816 2 0.443685 12.073294 Converged root to diff. 0.000073 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.691328075604261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0065 % Double Excitation Contribution : 5.9935 % ||T1||/||T2|| : 3.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.965502 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081362 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141885 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.081829 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2028 % Double Excitation Contribution : 4.7972 % ||T1||/||T2|| : 4.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961913 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049270 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.111897 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049285 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043805 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209602 5.703574 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209558 5.702361 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.925455547154073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.965388 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080587 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.142574 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.082242 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.647319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1581223421 4.3027278033 2 0.3912151561 10.6455059207 3 0.5611109002 15.2686042907 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.976891137557104 @@ 6 2 -108.743798323591989 @@ 6 3 -108.573902579429756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7814 % Double Excitation Contribution (+/-): 0.2065 % / 1.0122 % ||T1||/||T2|| : 9.0033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988332 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026858 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026002 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024006 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049753 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9949 % Double Excitation Contribution (+/-): 0.0929 % / 0.9122 % ||T1||/||T2|| : 9.9243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978886 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023839 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.041097 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021479 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023725 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6851 % Double Excitation Contribution (+/-): 12.9560 % / 72.3589 % ||T1||/||T2|| : 0.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.097007 | | 6 1 | 1 1 | 1 | | 0.359739 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.572100 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.344009 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.589209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.076642 Printed all double excitations greater than 0.184732 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159933 4.351992 2 0.393183 10.699057 3 0.565618 15.391246 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159849 4.349704 2 0.393091 10.696555 3 0.565399 15.385287 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159853 4.349817 2 0.393096 10.696676 3 0.565410 15.385576 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.569603931919843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7793 % Double Excitation Contribution (+/-): 0.2053 % / 1.0154 % ||T1||/||T2|| : 8.9955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988253 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026672 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026563 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024142 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049925 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0038 % Double Excitation Contribution (+/-): 0.0930 % / 0.9032 % ||T1||/||T2|| : 9.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023686 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.040517 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021323 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023479 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7360 % Double Excitation Contribution (+/-): 12.5660 % / 71.6980 % ||T1||/||T2|| : 0.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.097166 | | 6 1 | 1 1 | 1 | | 0.374544 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.565215 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.338812 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.591342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.079337 Printed all double excitations greater than 0.183591 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162837 4.431031 2 0.396420 10.787129 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162789 4.429718 2 0.396366 10.785657 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.738647861295036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7777 % Double Excitation Contribution (+/-): 0.2030 % / 1.0193 % ||T1||/||T2|| : 8.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988127 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026324 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.027419 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024333 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050152 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.0930 % / 0.8867 % ||T1||/||T2|| : 10.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978631 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023426 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.039467 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021061 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023064 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165909 4.514607 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165875 4.513688 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.969138489143958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2001 % / 1.0200 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988006 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025962 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028164 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024484 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050242 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.647313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019577697 5.4955504649 2 0.4386206744 11.9354756949 3 0.5804545709 15.7949723457 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.933055709988366 @@ 7 2 -108.696392805218053 @@ 7 3 -108.554558908746543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0460 % Double Excitation Contribution : 5.9540 % ||T1||/||T2|| : 3.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.965788 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082153 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080915 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140501 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.061928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0689 % Double Excitation Contribution : 4.9311 % ||T1||/||T2|| : 4.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961435 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049769 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.116186 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050668 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.056192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7214 % Double Excitation Contribution : 66.2786 % ||T1||/||T2|| : 0.7133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.146044 | | 7 1 | 1 1 | 1 | | 0.542237 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.230326 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.611729 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.434691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.116140 Printed all double excitations greater than 0.162823 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203442 5.535926 2 0.440445 11.985125 3 0.583580 15.880012 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203377 5.534165 2 0.440367 11.982983 3 0.583439 15.876174 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203380 5.534243 2 0.440370 11.983080 3 0.583446 15.876364 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.551567834662407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0291 % Double Excitation Contribution : 5.9709 % ||T1||/||T2|| : 3.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.965672 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081890 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.081287 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141037 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1157 % Double Excitation Contribution : 4.8843 % ||T1||/||T2|| : 4.4129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961599 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049595 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114688 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050188 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.056161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2000 % Double Excitation Contribution : 65.8000 % ||T1||/||T2|| : 0.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.144083 | | 7 1 | 1 1 | 1 | | 0.546642 | | 7 1 | 1 2 | 4 | | -0.117769 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.227901 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.608959 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.434163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.116962 Printed all double excitations greater than 0.162234 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206103 5.608344 2 0.443759 12.075288 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206047 5.606816 2 0.443685 12.073294 Converged root to diff. 0.000073 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.691328075604261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0065 % Double Excitation Contribution : 5.9935 % ||T1||/||T2|| : 3.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.965502 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081362 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.081829 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141885 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2028 % Double Excitation Contribution : 4.7972 % ||T1||/||T2|| : 4.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961913 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049270 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.111897 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049285 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.055961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043805 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209602 5.703574 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209558 5.702361 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.925455547154073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.965388 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080587 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.082242 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.142574 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.647319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1581223421 4.3027278033 2 0.3912151561 10.6455059207 3 0.5611109002 15.2686042907 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.976891137557104 @@ 7 2 -108.743798323591989 @@ 7 3 -108.573902579429756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7814 % Double Excitation Contribution (+/-): 0.2065 % / 1.0122 % ||T1||/||T2|| : 9.0033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988332 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026858 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049753 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024006 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026002 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9949 % Double Excitation Contribution (+/-): 0.0929 % / 0.9122 % ||T1||/||T2|| : 9.9243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978886 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023839 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.041097 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021479 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023725 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6851 % Double Excitation Contribution (+/-): 12.9560 % / 72.3589 % ||T1||/||T2|| : 0.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.097007 | | 7 1 | 1 1 | 1 | | 0.359739 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.344009 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.572100 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.589209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.076642 Printed all double excitations greater than 0.184732 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159933 4.351992 2 0.393183 10.699057 3 0.565618 15.391246 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159849 4.349704 2 0.393091 10.696555 3 0.565399 15.385287 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159853 4.349817 2 0.393096 10.696676 3 0.565410 15.385576 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.569603931919843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7793 % Double Excitation Contribution (+/-): 0.2053 % / 1.0154 % ||T1||/||T2|| : 8.9955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988253 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026672 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049925 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024142 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026563 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0038 % Double Excitation Contribution (+/-): 0.0930 % / 0.9032 % ||T1||/||T2|| : 9.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023686 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.040517 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021323 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023479 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7360 % Double Excitation Contribution (+/-): 12.5660 % / 71.6980 % ||T1||/||T2|| : 0.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.097166 | | 7 1 | 1 1 | 1 | | 0.374544 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.338812 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.565215 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.591342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.079337 Printed all double excitations greater than 0.183591 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162837 4.431031 2 0.396420 10.787129 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162789 4.429718 2 0.396366 10.785657 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.738647861295021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7777 % Double Excitation Contribution (+/-): 0.2030 % / 1.0193 % ||T1||/||T2|| : 8.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988127 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026324 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050152 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024333 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.027419 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.0930 % / 0.8867 % ||T1||/||T2|| : 10.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978631 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023426 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.039467 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021061 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023064 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.028692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165909 4.514607 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165875 4.513688 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.969138489143958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2001 % / 1.0200 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988006 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025962 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050242 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024484 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028164 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.949225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1494093115 4.0656341801 2 0.1707542302 4.6464589635 3 0.7792227510 21.2037296629 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.985604168154651 @@ 8 2 -108.964259249464348 @@ 8 3 -108.355790728655847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1865 % Double Excitation Contribution : 1.8135 % ||T1||/||T2|| : 7.3581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.698790 | | 7 2 | 1 1 | 3 | | 0.698791 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010346 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010346 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006322 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006322 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009964 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007228 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009964 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007228 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014346 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014346 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012203 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005507 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.018444 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.006341 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018717 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.010153 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014473 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016499 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015972 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016499 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012203 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005507 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009809 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018717 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.010153 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.018444 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009809 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.006341 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014473 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015972 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007011 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013681 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022402 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009249 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | 0.005423 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022402 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007617 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005836 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006443 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005880 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005580 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009249 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008776 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005897 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006688 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007564 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011290 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011290 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024424 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024424 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006688 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006764 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007564 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007911 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007011 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013681 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | -0.005423 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009249 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009249 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022402 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005880 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022402 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007617 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005836 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006443 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005580 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008776 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005897 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006688 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007564 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011290 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011290 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024424 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006688 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007564 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024424 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006764 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007911 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.016296 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020247 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005507 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014473 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007889 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012337 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008287 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007050 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007177 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012203 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.008026 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008559 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019720 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006540 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006933 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008098 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012203 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005507 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014473 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008559 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.008026 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.016296 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007889 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012337 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007050 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007177 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006540 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008098 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020247 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019720 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006933 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.005387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5633 % Double Excitation Contribution : 3.4367 % ||T1||/||T2|| : 5.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693368 | | 7 2 | 1 1 | 3 | | 0.693368 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.054611 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071392 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.054611 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8209 % Double Excitation Contribution : 99.1791 % ||T1||/||T2|| : 0.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.051161 | | 7 2 | 1 1 | 3 | | 0.051164 | | 8 1 | 1 2 | 2 | | 0.052934 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.687276 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.018121 Printed all double excitations greater than 0.199177 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162513 4.422193 2 0.182931 4.977819 3 0.801032 21.797179 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161115 4.384156 2 0.181616 4.942024 3 0.798599 21.730989 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161273 4.388458 2 0.181765 4.946070 3 0.798875 21.738501 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161256 4.387988 2 0.181748 4.945628 3 0.798844 21.737651 Converged root to diff. 0.000031 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.336169475883807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1065 % Double Excitation Contribution : 1.8935 % ||T1||/||T2|| : 7.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.698353 | | 7 2 | 1 1 | 3 | | 0.698353 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010511 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010511 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006319 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006319 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010523 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007481 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010523 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007481 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014443 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014443 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012229 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005530 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021523 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.007620 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021325 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.011311 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014494 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016625 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016037 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016625 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012229 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005530 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009868 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021325 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.011311 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021523 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009868 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.007620 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014494 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016037 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007030 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013726 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022458 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009316 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | 0.005507 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022458 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007644 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005766 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006446 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005900 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005611 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009316 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008795 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005863 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006705 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007527 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011453 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011453 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024481 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024481 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006705 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006805 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007527 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007938 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007030 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013726 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | -0.005507 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009316 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009316 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022458 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005900 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022458 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007644 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005766 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006446 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005611 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008795 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005863 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006705 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007527 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011453 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011453 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024481 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006705 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007527 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024481 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006805 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007938 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.015003 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020340 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005530 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014494 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007900 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012338 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008312 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007096 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007176 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012229 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007000 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009170 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007197 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008579 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019752 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006520 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006910 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008127 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012229 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005530 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014494 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007197 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007000 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008579 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009170 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.015003 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007900 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012338 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007096 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007176 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006520 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008127 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020340 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019752 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006910 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.005504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4939 % Double Excitation Contribution : 3.5061 % ||T1||/||T2|| : 5.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.692972 | | 7 2 | 1 1 | 3 | | 0.692972 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.053894 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.070811 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.053894 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.070811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7496 % Double Excitation Contribution : 99.2504 % ||T1||/||T2|| : 0.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.046780 | | 7 2 | 1 1 | 3 | | 0.046784 | | 8 1 | 1 2 | 2 | | 0.054298 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684974 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.684844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.017316 Printed all double excitations greater than 0.199249 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185626 5.051128 2 0.205220 5.584318 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185045 5.035328 2 0.204647 5.568739 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185059 5.035704 2 0.204661 5.569109 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.930352474935617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9222 % Double Excitation Contribution : 2.0778 % ||T1||/||T2|| : 6.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.697330 | | 7 2 | 1 1 | 3 | | 0.697330 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010947 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010947 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006343 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006343 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.011719 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008003 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.011719 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008003 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014679 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014679 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012243 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027131 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009854 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026047 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013339 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014492 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016811 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016091 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016811 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012243 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.010046 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026047 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013339 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027131 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.010046 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009854 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014492 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016091 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007056 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013795 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022524 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009440 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022524 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007635 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006426 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005935 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009440 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008823 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005824 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005770 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006734 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007441 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011757 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011757 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024538 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024538 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006734 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006889 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007441 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007993 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007056 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013795 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009440 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009440 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022524 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005935 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022524 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007635 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006426 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008823 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005824 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005770 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006734 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007441 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011757 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011757 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024538 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006734 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007441 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024538 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006889 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007993 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012148 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020387 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014492 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007898 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012283 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008312 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007194 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007153 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012243 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012117 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011248 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013201 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008613 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019667 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007763 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006468 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006854 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008181 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012243 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014492 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013201 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007763 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012117 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008613 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011248 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012148 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007898 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012283 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007194 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007153 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006468 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008181 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020387 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019667 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006854 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.005766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3601 % Double Excitation Contribution : 3.6399 % ||T1||/||T2|| : 5.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.692129 | | 7 2 | 1 1 | 3 | | 0.692129 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.051692 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068878 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.051692 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038157 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185539 5.048785 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185533 5.048596 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.949480978604441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9185 % Double Excitation Contribution : 2.0815 % ||T1||/||T2|| : 6.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.697309 | | 7 2 | 1 1 | 3 | | 0.697309 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010955 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010955 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006343 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006343 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.011743 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008014 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.011743 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008014 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014683 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014683 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012242 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027230 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009896 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026130 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013376 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014491 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016810 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016088 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016810 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012242 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.010050 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026130 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013376 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027230 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.010050 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009896 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014491 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016088 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007057 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013796 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022524 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009442 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022524 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007634 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006425 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005936 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009442 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008824 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005833 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006734 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007439 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011760 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011760 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024538 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024538 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006734 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006890 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007439 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007996 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007057 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013796 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009442 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009442 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022524 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005936 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022524 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007634 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006425 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008824 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005833 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006734 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007439 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011760 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011760 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024538 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006734 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007439 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024538 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006890 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007996 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012099 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020384 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014491 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007898 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012281 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008311 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007197 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007152 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012242 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012216 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011287 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013315 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008614 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019662 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007807 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006466 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006852 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008183 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012242 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014491 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013315 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007807 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012216 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008614 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011287 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012099 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007898 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012281 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007197 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007152 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006466 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008183 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020384 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019662 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006852 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.005771 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.731633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1262490409 3.4354111571 2 0.1559846124 4.2445572195 3 0.6354748881 17.2921513354 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.008764438801578 @@ 8 2 -108.979028867243386 @@ 8 3 -108.499538591582478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0844 % / 0.4456 % ||T1||/||T2|| : 13.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702027 | | 7 2 | 1 1 | 3 | | 0.702027 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016546 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.1025 % / 0.9276 % ||T1||/||T2|| : 9.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701127 | | 7 2 | 1 1 | 3 | | 0.701128 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.028249 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035910 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.028249 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0731 % Double Excitation Contribution (+/-): 0.3873 % / 98.5396 % ||T1||/||T2|| : 0.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.036002 | | 8 1 | 1 2 | 2 | | -0.095658 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692611 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.020718 Printed all double excitations greater than 0.198924 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.635475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129589 3.526304 2 0.159607 4.343115 3 0.639585 17.403984 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.639585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129458 3.522726 2 0.159471 4.339421 3 0.639415 17.399360 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.639415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129463 3.522870 2 0.159476 4.339574 3 0.639422 17.399548 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.495591837194354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4677 % Double Excitation Contribution (+/-): 0.0836 % / 0.4487 % ||T1||/||T2|| : 13.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701961 | | 7 2 | 1 1 | 3 | | 0.701961 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016504 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9738 % Double Excitation Contribution (+/-): 0.1016 % / 0.9245 % ||T1||/||T2|| : 9.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701084 | | 7 2 | 1 1 | 3 | | 0.701084 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.027876 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035667 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.027876 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0843 % Double Excitation Contribution (+/-): 0.3870 % / 98.5287 % ||T1||/||T2|| : 0.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.036308 | | 8 1 | 1 2 | 2 | | -0.096130 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692482 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.020826 Printed all double excitations greater than 0.198913 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140288 3.817418 2 0.171512 4.667071 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140096 3.812195 2 0.171294 4.661148 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140099 3.812289 2 0.171298 4.661252 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.963715620973744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4611 % Double Excitation Contribution (+/-): 0.0808 % / 0.4581 % ||T1||/||T2|| : 13.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701726 | | 7 2 | 1 1 | 3 | | 0.701726 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016334 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9909 % Double Excitation Contribution (+/-): 0.0987 % / 0.9104 % ||T1||/||T2|| : 9.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.700942 | | 7 2 | 1 1 | 3 | | 0.700942 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026545 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034740 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026545 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020091 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140592 3.825693 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140584 3.825487 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.994429427399510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4607 % Double Excitation Contribution (+/-): 0.0807 % / 0.4586 % ||T1||/||T2|| : 13.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701715 | | 7 2 | 1 1 | 3 | | 0.701715 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016325 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014688 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6938446823 Total MP2 energy: -109.1638291345 Total CC2 energy: -109.1904222961 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7040334 | 19.15772 | 154517.479 | 87.58 | | ^1Ag | 2 | 0.8775015 | 23.87803 | 192589.325 | 45.55 | | ^1Ag | 3 | 0.9096351 | 24.75243 | 199641.830 | 52.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6463330 | 17.58762 | 141853.707 | 96.32 | | ^3Ag | 2 | 0.8996222 | 24.47997 | 197444.253 | 84.25 | | ^3Ag | 3 | 0.9153555 | 24.90809 | 200897.308 | 73.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4755394 | 12.94009 | 104368.839 | 83.34 | | ^1B3u | 2 | 0.9614827 | 26.16327 | 211021.049 | 79.37 | | ^1B3u | 3 | 1.0298964 | 28.02491 | 226036.120 | 92.42 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3947649 | 10.74210 | 86640.881 | 96.52 | | ^3B3u | 2 | 0.9339973 | 25.41536 | 204988.714 | 89.41 | | ^3B3u | 3 | 1.0021794 | 27.27069 | 219952.945 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4755394 | 12.94009 | 104368.836 | 83.34 | | ^1B2u | 2 | 0.9614837 | 26.16330 | 211021.282 | 79.37 | | ^1B2u | 3 | 1.0298956 | 28.02489 | 226035.956 | 92.42 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3947643 | 10.74208 | 86640.745 | 96.52 | | ^3B2u | 2 | 0.9339963 | 25.41533 | 204988.501 | 89.41 | | ^3B2u | 3 | 1.0021805 | 27.27072 | 219953.186 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9096348 | 24.75242 | 199641.762 | 36.87 | | ^1B1g | 2 | 0.9177165 | 24.97233 | 201415.478 | 36.68 | | ^1B1g | 3 | 1.0118018 | 27.53253 | 222064.815 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9153553 | 24.90809 | 200897.271 | 73.60 | | ^3B1g | 2 | 0.9166118 | 24.94228 | 201173.036 | 69.48 | | ^3B1g | 3 | 1.0118011 | 27.53251 | 222064.666 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2782595 | 7.57183 | 61070.898 | 97.57 | | ^1B1u | 2 | 0.3938674 | 10.71768 | 86443.908 | 96.79 | | ^1B1u | 3 | 0.6151704 | 16.73964 | 135014.287 | 93.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1564921 | 4.25837 | 34346.048 | 99.47 | | ^3B1u | 2 | 0.2053361 | 5.58748 | 45066.064 | 99.44 | | ^3B1u | 3 | 0.4349626 | 11.83593 | 95463.248 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2431562 | 6.61662 | 53366.622 | 94.42 | | ^1B2g | 2 | 0.5190794 | 14.12487 | 113924.768 | 97.73 | | ^1B2g | 3 | 0.7715355 | 20.99455 | 169332.461 | 83.12 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2038420 | 5.54682 | 44738.137 | 98.50 | | ^3B2g | 2 | 0.4668941 | 12.70483 | 102471.407 | 99.38 | | ^3B2g | 3 | 0.7466258 | 20.31672 | 163865.414 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2431562 | 6.61662 | 53366.622 | 94.42 | | ^1B3g | 2 | 0.5190794 | 14.12487 | 113924.768 | 97.73 | | ^1B3g | 3 | 0.7715355 | 20.99455 | 169332.461 | 83.12 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2038420 | 5.54682 | 44738.137 | 98.50 | | ^3B3g | 2 | 0.4668941 | 12.70483 | 102471.407 | 99.38 | | ^3B3g | 3 | 0.7466258 | 20.31672 | 163865.414 | 97.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2495468 | 6.79052 | 54769.201 | 98.10 | | ^1Au | 2 | 0.2782592 | 7.57182 | 61070.837 | 97.57 | | ^1Au | 3 | 1.1303862 | 30.75937 | 248091.088 | 90.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2053291 | 5.58729 | 45064.531 | 99.44 | | ^3Au | 2 | 0.2443940 | 6.65030 | 53638.283 | 99.25 | | ^3Au | 3 | 1.1230343 | 30.55932 | 246477.528 | 97.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4863888516 2 ^1Ag -108.3129207582 3 ^1Ag -108.2807871785 1 ^3Ag -108.5440892464 2 ^3Ag -108.2908000786 3 ^3Ag -108.2750668031 1 ^1B3u -108.7148828732 2 ^1B3u -108.2289396434 3 ^1B3u -108.1605259424 1 ^3B3u -108.7956573903 2 ^3B3u -108.2564249839 3 ^3B3u -108.1882429315 1 ^1B2u -108.7148828855 2 ^1B2u -108.2289385796 3 ^1B2u -108.1605266905 1 ^3B2u -108.7956580104 2 ^3B2u -108.2564259552 3 ^3B2u -108.1882418319 1 ^1B1g -108.2807874909 2 ^1B1g -108.2727058460 3 ^1B1g -108.1786205404 1 ^3B1g -108.2750669692 2 ^3B1g -108.2738104931 3 ^3B1g -108.1786212205 1 ^1B1u -108.9121628070 2 ^1B1u -108.7965548676 3 ^1B1u -108.5752519330 1 ^3B1u -109.0339301860 2 ^3B1u -108.9850861996 3 ^3B1u -108.7554597287 1 ^1B2g -108.9472660705 2 ^1B2g -108.6713428533 3 ^1B2g -108.4188868273 1 ^3B2g -108.9865803428 2 ^3B2g -108.7235282073 3 ^3B2g -108.4437965268 1 ^1B3g -108.9472660705 2 ^1B3g -108.6713428533 3 ^1B3g -108.4188868273 1 ^3B3g -108.9865803428 2 ^3B3g -108.7235282073 3 ^3B3g -108.4437965268 1 ^1Au -108.9408754523 2 ^1Au -108.9121630837 3 ^1Au -108.0600361143 1 ^3Au -108.9850931844 2 ^3Au -108.9460282954 3 ^3Au -108.0673880366 Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1904222961 Total CCSD energy: -109.1020051711 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3310940 | 9.00953 | 72666.726 | 0.54 | | ^1Ag | 2 | 0.3977262 | 10.82268 | 87290.819 | 0.00 | | ^1Ag | 3 | 0.4749148 | 12.92309 | 104231.755 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3298023 | 8.97438 | 72383.237 | 0.10 | | ^3Ag | 2 | 0.5229442 | 14.23003 | 114772.976 | 4.20 | | ^3Ag | 3 | 0.5291915 | 14.40003 | 116144.118 | 5.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3995112 | 10.87125 | 87682.582 | 35.42 | | ^1B3u | 2 | 0.5152737 | 14.02131 | 113089.499 | 31.38 | | ^1B3u | 3 | 0.5436764 | 14.79419 | 119323.173 | 35.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3760773 | 10.23358 | 82539.430 | 91.34 | | ^3B3u | 2 | 0.3947243 | 10.74099 | 86631.971 | 2.11 | | ^3B3u | 3 | 0.4600274 | 12.51798 | 100964.348 | 31.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3995112 | 10.87125 | 87682.582 | 35.42 | | ^1B2u | 2 | 0.5152736 | 14.02131 | 113089.490 | 31.38 | | ^1B2u | 3 | 0.5436764 | 14.79419 | 119323.182 | 35.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3760773 | 10.23359 | 82539.437 | 91.34 | | ^3B2u | 2 | 0.3947243 | 10.74099 | 86631.959 | 2.11 | | ^3B2u | 3 | 0.4600276 | 12.51799 | 100964.385 | 31.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3977261 | 10.82268 | 87290.788 | 0.00 | | ^1B1g | 2 | 0.4749149 | 12.92309 | 104231.763 | 0.05 | | ^1B1g | 3 | 0.4831976 | 13.14848 | 106049.622 | 1.89 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3298023 | 8.97438 | 72383.247 | 0.10 | | ^3B1g | 2 | 0.3896589 | 10.60316 | 85520.247 | 0.35 | | ^3B1g | 3 | 0.5007162 | 13.62518 | 109894.504 | 4.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2257685 | 6.14347 | 49550.462 | 95.96 | | ^1B1u | 2 | 0.3695544 | 10.05609 | 81107.815 | 96.11 | | ^1B1u | 3 | 0.6626681 | 18.03212 | 145438.839 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0788759 | 2.14632 | 17311.259 | 99.51 | | ^3B1u | 2 | 0.1483897 | 4.03789 | 32567.766 | 99.43 | | ^3B1u | 3 | 0.4035726 | 10.98177 | 88573.937 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2189792 | 5.95873 | 48060.369 | 94.43 | | ^1B2g | 2 | 0.4639673 | 12.62519 | 101829.040 | 95.96 | | ^1B2g | 3 | 0.6473126 | 17.61427 | 142068.682 | 48.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1726355 | 4.69765 | 37889.106 | 98.84 | | ^3B2g | 2 | 0.4105701 | 11.17218 | 90109.714 | 99.13 | | ^3B2g | 3 | 0.6473189 | 17.61444 | 142070.081 | 59.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2189792 | 5.95873 | 48060.369 | 94.43 | | ^1B3g | 2 | 0.4639673 | 12.62519 | 101829.040 | 95.96 | | ^1B3g | 3 | 0.6473126 | 17.61427 | 142068.682 | 48.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1726355 | 4.69765 | 37889.106 | 98.84 | | ^3B3g | 2 | 0.4105701 | 11.17218 | 90109.714 | 99.13 | | ^3B3g | 3 | 0.6473189 | 17.61444 | 142070.081 | 59.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2040641 | 5.55287 | 44786.896 | 97.43 | | ^1Au | 2 | 0.2257686 | 6.14347 | 49550.469 | 95.96 | | ^1Au | 3 | 0.9492249 | 25.82972 | 208330.781 | 0.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1483891 | 4.03787 | 32567.645 | 99.43 | | ^3Au | 2 | 0.1862412 | 5.06788 | 40875.219 | 99.02 | | ^3Au | 3 | 0.7316326 | 19.90874 | 160574.803 | 1.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7709112006 2 ^1Ag -108.7042789334 3 ^1Ag -108.6270903450 1 ^3Ag -108.7722028753 2 ^3Ag -108.5790610118 3 ^3Ag -108.5728136280 1 ^1B3u -108.7024939273 2 ^1B3u -108.5867314960 3 ^1B3u -108.5583287862 1 ^3B3u -108.7259278526 2 ^3B3u -108.7072808659 3 ^3B3u -108.6419777490 1 ^1B2u -108.7024939281 2 ^1B2u -108.5867315354 3 ^1B2u -108.5583287455 1 ^3B2u -108.7259278218 2 ^3B2u -108.7072809173 3 ^3B2u -108.6419775811 1 ^1B1g -108.7042790721 2 ^1B1g -108.6270903111 3 ^1B1g -108.6188075358 1 ^3B1g -108.7722028282 2 ^3B1g -108.7123462512 3 ^3B1g -108.6012889656 1 ^1B1u -108.8762366525 2 ^1B1u -108.7324507686 3 ^1B1u -108.4393370574 1 ^3B1u -109.0231292694 2 ^3B1u -108.9536155075 3 ^3B1u -108.6984326136 1 ^1B2g -108.8830260159 2 ^1B2g -108.6380379208 3 ^1B2g -108.4546926189 1 ^3B2g -108.9293697014 2 ^3B2g -108.6914350990 3 ^3B2g -108.4546862460 1 ^1B3g -108.8830260159 2 ^1B3g -108.6380379208 3 ^1B3g -108.4546926189 1 ^3B3g -108.9293697014 2 ^3B3g -108.6914350990 3 ^3B3g -108.4546862460 1 ^1Au -108.8979410550 2 ^1Au -108.8762366188 3 ^1Au -108.1527802803 1 ^3Au -108.9536160629 2 ^3Au -108.9157639686 3 ^3Au -108.3703725283 Total SCF energy: -108.6938446823 Total RSTAR energy: -109.1020051711 Total CC3 energy: -109.1350134797 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2775790 | 7.55331 | 60921.541 | 0.41 | | ^1Ag | 2 | 0.3518565 | 9.57450 | 77223.567 | 0.00 | | ^1Ag | 3 | 0.4116050 | 11.20034 | 90336.862 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2799461 | 7.61772 | 61441.060 | 0.10 | | ^3Ag | 2 | 0.4542823 | 12.36165 | 99703.434 | 1.92 | | ^3Ag | 3 | 0.4562213 | 12.41441 | 100128.991 | 2.72 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3393634 | 9.23455 | 74481.658 | 16.35 | | ^1B3u | 2 | 0.4054787 | 11.03364 | 88992.283 | 0.02 | | ^1B3u | 3 | 0.4492682 | 12.22521 | 98602.978 | 5.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3194439 | 8.69251 | 70109.823 | 4.11 | | ^3B3u | 2 | 0.3428599 | 9.32969 | 75249.060 | 56.30 | | ^3B3u | 3 | 0.3738717 | 10.17357 | 82055.348 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3393634 | 9.23455 | 74481.658 | 16.35 | | ^1B2u | 2 | 0.4054787 | 11.03364 | 88992.283 | 0.02 | | ^1B2u | 3 | 0.4492682 | 12.22521 | 98602.978 | 5.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3194439 | 8.69251 | 70109.823 | 4.11 | | ^3B2u | 2 | 0.3428599 | 9.32969 | 75249.060 | 56.30 | | ^3B2u | 3 | 0.3738717 | 10.17357 | 82055.347 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3518552 | 9.57447 | 77223.293 | 0.00 | | ^1B1g | 2 | 0.4116053 | 11.20035 | 90336.910 | 0.05 | | ^1B1g | 3 | 0.4281620 | 11.65088 | 93970.691 | 0.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2799480 | 7.61777 | 61441.482 | 0.10 | | ^3B1g | 2 | 0.3316087 | 9.02353 | 72779.691 | 0.28 | | ^3B1g | 3 | 0.4329927 | 11.78233 | 95030.918 | 1.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2046622 | 5.56914 | 44918.161 | 96.36 | | ^1B1u | 2 | 0.3046289 | 8.28937 | 66858.315 | 96.71 | | ^1B1u | 3 | 0.5798197 | 15.77770 | 127255.716 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0822657 | 2.23856 | 18055.237 | 99.48 | | ^3B1u | 2 | 0.1405890 | 3.82562 | 30855.717 | 99.46 | | ^3B1u | 3 | 0.3960248 | 10.77638 | 86917.406 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2095579 | 5.70236 | 45992.650 | 94.00 | | ^1B2g | 2 | 0.4436854 | 12.07329 | 97377.690 | 95.20 | | ^1B2g | 3 | 0.5834456 | 15.87636 | 128051.517 | 34.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1658750 | 4.51369 | 36405.352 | 98.78 | | ^3B2g | 2 | 0.3963656 | 10.78566 | 86992.197 | 99.02 | | ^3B2g | 3 | 0.5654095 | 15.38558 | 124093.051 | 15.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2095579 | 5.70236 | 45992.650 | 94.00 | | ^1B3g | 2 | 0.4436854 | 12.07329 | 97377.690 | 95.20 | | ^1B3g | 3 | 0.5834456 | 15.87636 | 128051.517 | 34.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1658750 | 4.51369 | 36405.352 | 98.78 | | ^3B3g | 2 | 0.3963656 | 10.78566 | 86992.197 | 99.02 | | ^3B3g | 3 | 0.5654095 | 15.38558 | 124093.051 | 15.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1855325 | 5.04860 | 40719.677 | 97.92 | | ^1Au | 2 | 0.2046610 | 5.56911 | 44917.898 | 96.36 | | ^1Au | 3 | 0.7988440 | 21.73765 | 175325.992 | 0.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1405841 | 3.82549 | 30854.633 | 99.46 | | ^3Au | 2 | 0.1712979 | 4.66125 | 37595.534 | 98.99 | | ^3Au | 3 | 0.6394216 | 17.39955 | 140336.828 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8574345108 2 ^1Ag -108.7831570169 3 ^1Ag -108.7234084472 1 ^3Ag -108.8550674112 2 ^3Ag -108.6807312046 3 ^3Ag -108.6787922222 1 ^1B3u -108.7956500730 2 ^1B3u -108.7295347991 3 ^1B3u -108.6857452522 1 ^3B3u -108.8155696197 2 ^3B3u -108.7921535323 3 ^3B3u -108.7611418034 1 ^1B2u -108.7956500730 2 ^1B2u -108.7295347990 3 ^1B2u -108.6857452508 1 ^3B2u -108.8155696197 2 ^3B2u -108.7921535323 3 ^3B2u -108.7611418059 1 ^1B1g -108.7831582655 2 ^1B1g -108.7234082263 3 ^1B1g -108.7068515056 1 ^3B1g -108.8550654875 2 ^3B1g -108.8034048059 3 ^3B1g -108.7020207517 1 ^1B1u -108.9303512768 2 ^1B1u -108.8303845796 3 ^1B1u -108.5551937674 1 ^3B1u -109.0527477647 2 ^3B1u -108.9944244854 3 ^3B1u -108.7389886338 1 ^1B2g -108.9254555472 2 ^1B2g -108.6913280756 3 ^1B2g -108.5515678347 1 ^3B2g -108.9691384891 2 ^3B2g -108.7386478613 3 ^3B2g -108.5696039319 1 ^1B3g -108.9254555472 2 ^1B3g -108.6913280756 3 ^1B3g -108.5515678347 1 ^3B3g -108.9691384891 2 ^3B3g -108.7386478613 3 ^3B3g -108.5696039319 1 ^1Au -108.9494809786 2 ^1Au -108.9303524749 3 ^1Au -108.3361694759 1 ^3Au -108.9944294274 2 ^3Au -108.9637156210 3 ^3Au -108.4955918372 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1486.363 295.183 Date and time (Linux) : Wed Oct 9 09:17:19 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 47 seconds Total wall time used in DALTON: 4 minutes 55 seconds Date and time (Linux) : Wed Oct 9 09:17:19 2019 Host name : nazare014.cluster